1-(carbamoylmethyl)-N-({1-[(2-methyl-1H-imidazol-1-yl)methyl]cyclopropyl}methyl)piperidine-3-carboxamide

• ChemBase编号: 546155
• 分子式: C17H27N5O2
• 平均质量: 333.42858
• 单一同位素质量: 333.21647513
• SMILES: n1(c(ncc1)C)CC1(CC1)CNC(=O)C1CN(CC(=O)N)CCC1
• Canonical SMILES: NC(=O)CN1CCCC(C1)C(=O)NCC1(CC1)Cn1ccnc1C
• InChI: InChI=1S/C17H27N5O2/c1-13-19-6-8-22(13)12-17(4-5-17)11-20-16(24)14-3-2-7-21(9-14)10-15(18)23/h6,8,14H,2-5,7,9-12H2,1H3,(H2,18,23)(H,20,24)
• InChIKey: FVLLSJGKMSRUQU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(carbamoylmethyl)-N-({1-[(2-methyl-1H-imidazol-1-yl)methyl]cyclopropyl}methyl)piperidine-3-carboxamide
• IUPAC传统名: 1-(carbamoylmethyl)-N-({1-[(2-methylimidazol-1-yl)methyl]cyclopropyl}methyl)piperidine-3-carboxamide
• 别名: 1-(2-amino-2-oxoethyl)-N-({1-[(2-methyl-1H-imidazol-1-yl)methyl]cyclopropyl}methyl)piperidine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 15.452675
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -4.004299
• LogD (pH = 7.4): -1.5573528
• Log P: -0.89513767
• 摩尔折射率: 91.0454 cm^3
• 极化性: 35.35501 Å^3
• 极化表面积: 93.25 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 0.13
• LOG S: -3.05
• 极化表面积: 93.25 Å^2
• 可自由旋转的化学键: 7